It is not straight forward to compare this performance with ANI. When the ANI-1 network was trained on a subset of the ANI-1 dataset, it achieved an energy test RMSE of 1.45 kcal/mol on a disjoint subset of the ANI-1 dataset.[1]} Unfortunately, no test RMSE for forces and energies have been reported for ANI on a ANI-1x test set. The COMP6 test set has instead been used to benchmark ANI after training on ANI-1x, with RMSEs of 3.37 kcal/mol and 5.29 kcal/mol/Å for energy and force, respectively.[2]} We did not evaluate our models on COMP6 as the molecules in the benchmark follow a distribution of graph topologies that is different from the ANI-1x dataset. Over 12% of the molecules in the COMP6 dataset exceed the average ANI-1x molecule size by three standard deviations. Our network is optimized for small drug-like molecules and is not expected to perform well on larger molecules.
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